2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile

C11H6Br2FN3 — CID 168541796

IUPAC2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile
SMILESCc1cc(Br)c(F)c(Br)c1NC=C(C#N)C#N
InChIInChI=1S/C11H6Br2FN3/c1-6-2-8(12)10(14)9(13)11(6)17-5-7(3-15)4-16/h2,5,17H,1H3
InChIKeyBPXUXOWIWJXKAK-UHFFFAOYSA-N
MW359.00 g/mol
LogP4.00
Rot. Bonds2

About 2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile

2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile (PubChem CID 168541796) has the molecular formula C11H6Br2FN3 and a molecular weight of 359.00 g/mol. Its IUPAC name is 2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile
PubChem CID168541796
Molecular FormulaC11H6Br2FN3
Molecular Weight359.00 g/mol
Exact Mass356.89
IUPAC Name2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile
SMILESCc1cc(Br)c(F)c(Br)c1NC=C(C#N)C#N
InChIInChI=1S/C11H6Br2FN3/c1-6-2-8(12)10(14)9(13)11(6)17-5-7(3-15)4-16/h2,5,17H,1H3
InChIKeyBPXUXOWIWJXKAK-UHFFFAOYSA-N
XLogP4.00
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.00
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile
CID 168545246
2-[(2,3,5,6-tetrafluoroanilino)methylidene]propanedinitrile
CID 26485483
2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168542993
2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile
CID 168545339
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile
CID 168544639
2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile
CID 168544166
2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile
CID 168545327
2-[(4-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile
CID 168542180
2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile
CID 168545345
2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168544135
2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168511705

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile (CID 168541796) is 2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile is Cc1cc(Br)c(F)c(Br)c1NC=C(C#N)C#N.
What is the InChIKey of 2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile?
The InChIKey is BPXUXOWIWJXKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2FN3/c1-6-2-8(12)10(14)9(13)11(6)17-5-7(3-15)4-16/h2,5,17H,1H3.
What are the key properties of 2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile?
2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile has a molecular weight of 359.00 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168541796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).